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CHEBI:186139 - PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:2(9Z,12Z))

ChEBI IDCHEBI:186139
ChEBI NamePI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:2(9Z,12Z))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H77O13P
Net Charge0
Average Mass893.105
Monoisotopic Mass892.51018
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChIInChI=1S/C48H77O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,30,32,40,43-48,51-55H,3-4,6,8-9,14-15,20,23-24,27-29,31,33-39H2,1-2H3,(H,56,57)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t40-,43?,44-,45?,46?,47?,48?/m1/s1
InChIKeyVYVWWFQHZUTTRI-QQVISIPSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:2(9Z,12Z)) (CHEBI:186139) is a phosphatidylinositol (CHEBI:28874)
IUPAC Name 
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
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